OpenFreeEnergy / OpenFreeEnergy/openfe
Make MD `output_settings` fully optional
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Following #1058 it might a good idea to make the output_settings of the MD protocol fully optional here as this would allow users to set that single option to None to turn off all outputs rather than having to set each option of the output settings class to None.
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start in openfe/protocols/openmm_md/plain_md_settings.py and review the MD protocol's output_settings handling, using issue #1058 for context. The change is complete when output_settings can be set to None and that setting disables all outputs without requiring each output option to be set individually.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 55/100